ContaminantDB: n-Tetradecane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:09:19 UTC

Update Date

2016-11-09 01:14:44 UTC

Accession Number

CHEM013187

Identification

Common Name

n-Tetradecane

Class

Small Molecule

Description

A straight chain alkane consisting of 14 carbon atoms.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
Sludge Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]12-CH3	ChEBI
N-Tetradecane	ChEBI
Tetradekan	ChEBI

Chemical Formula

C₁₄H₃₀

Average Molecular Mass

198.388 g/mol

Monoisotopic Mass

198.235 g/mol

CAS Registry Number

629-59-4

IUPAC Name

tetradecane

Traditional Name

tetradecane

SMILES

CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

BGHCVCJVXZWKCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:41253 )
Hydrocarbons (LMFA11000586 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.5e-05 g/L	ALOGPS
logP	7.7	ALOGPS
logP	6.69	ChemAxon
logS	-6.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	66.22 m³·mol⁻¹	ChemAxon
Polarizability	29.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9100000000-8774faafa64b5f45d039	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-358738bddc4a0cb69ad1	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-97d43db8a1ee2fb60342	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-1900000000-8c2331bed6a10288665e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9100000000-8774faafa64b5f45d039	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9600000000-36e4758fcb3823d7e905	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-eb8b2af1449351234257	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4900000000-18a029faab909ebe7c65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-56d456895ddae2b6e8e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-4a443f5b3d9b0bd54de8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-f66fa6b87036ba20f041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-6900000000-d4c651b0bd613b63cddc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-8900000000-8268f1d54b4c6aeb249c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-162812413d7c901e5ed1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a210d70face918684564	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-918de0f624032951fb6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-918de0f624032951fb6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2900000000-e985d206a0c67793addf	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0abc-9000000000-8f0edc0c5237c5d652ba	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0059907

FooDB ID

FDB004731

Phenol Explorer ID

Not Available

KNApSAcK ID

C00035879

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19660770

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19712193

n-Tetradecane (CHEM013187)

Structure for CHEM013187: n-Tetradecane